ChemSpider 2D Image | 4-[(4-Bromo-1H-pyrazol-1-yl)methyl]-N-(2,4-dimethylphenyl)benzamide | C19H18BrN3O

4-[(4-Bromo-1H-pyrazol-1-yl)methyl]-N-(2,4-dimethylphenyl)benzamide

  • Molecular FormulaC19H18BrN3O
  • Average mass384.270 Da
  • Monoisotopic mass383.063324 Da
  • ChemSpider ID12526849

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-[(4-Brom-1H-pyrazol-1-yl)methyl]-N-(2,4-dimethylphenyl)benzamid [German] [ACD/IUPAC Name]
4-[(4-Bromo-1H-pyrazol-1-yl)methyl]-N-(2,4-dimethylphenyl)benzamide [ACD/IUPAC Name]
4-[(4-Bromo-1H-pyrazol-1-yl)méthyl]-N-(2,4-diméthylphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[(4-bromo-1H-pyrazol-1-yl)methyl]-N-(2,4-dimethylphenyl)- [ACD/Index Name]
1005553-21-8 [RN]
4-(4-Bromo-pyrazol-1-ylmethyl)-N-(2,4-dimethyl-phenyl)-benzamide
4-[(4-bromopyrazol-1-yl)methyl]-N-(2,4-dimethylphenyl)benzamide
AGN-PC-02GDPO
AK-968/40707989
AKOS003765440
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 468.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.1±28.7 °C
    Index of Refraction: 1.634
    Molar Refractivity: 100.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 2273.26
    ACD/KOC (pH 5.5): 8795.67
    ACD/LogD (pH 7.4): 4.72
    ACD/BCF (pH 7.4): 2273.56
    ACD/KOC (pH 7.4): 8796.83
    Polar Surface Area: 47 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 281.2±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-011  (Modified Grain method)
    Subcooled liquid VP: 6.64E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6163
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22852 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.028E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -10.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7738
   Biowin2 (Non-Linear Model)     :   0.4303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0101  (months      )
   Biowin4 (Primary Survey Model) :   3.2082  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0365
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3415
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.85E-007 Pa (6.64E-009 mm Hg)
  Log Koa (Koawin est  ): 14.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39 
       Octanol/air (Koa) model:  236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9436 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6316
      Log Koc:  3.800 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.720 (BCF = 525)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.64E+009  hours   (6.832E+007 days)
    Half-Life from Model Lake : 1.789E+010  hours   (7.453E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000615        5.47         1000       
   Water     7.82            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.72            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

    Click to predict properties on the Chemicalize site


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